A first principle investigation on the thermal stability of a golden fullerene: A case study of Au32

A first principle investigation on the thermal stability of a golden fullerene: A case study of Au32

Abstract

Structural and electronic properties of Au32 cluster are analyzed using relativistic density functional theory (DFT) based methods. Further, DFT based molecular dynamical (MD) simulations are performed on Au32 golden fullerene with an aim of understanding its thermal stability at various working temperatures. Various conformations being populated at different temperatures of a cluster are analyzed. The study shows that the ground state icosahedral conformation is stable only up to 300 K and structure remains in a hollow conformation only up to 400 K. This clearly explains the reasons for failure by experimentalists in trapping the unique fullerene conformation in spite of the theoretical predictions of it being a very stable one. The above MD study also indicates that the bare fullerene Au32 cluster (without any stabilizing ligands) can be used for potential catalytic applications only around room temperatures.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (60 K)Download as PowerPoint slideHighlights► The basic building unit of Au32 is a capped pentagon, a six atom cluster. ► The structure has HOMO-LUMO gap of 1.6 eV. ► Ground state icosahedral conformation is stable only up to 300 K. ► At very high temperatures, the cluster transits through several conformations within few femto seconds.